1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

C17H19FN8O2 — CID 154982684

IUPAC1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(C=O)nn3)nn2)cn1
InChIInChI=1S/C17H19FN8O2/c1-12-2-3-13(6-19-12)7-20-17(28)16-10-25(24-22-16)5-4-14(18)8-26-9-15(11-27)21-23-26/h2-3,6,9-11,14H,4-5,7-8H2,1H3,(H,20,28)
InChIKeyOGLYWUJSXWTCGX-UHFFFAOYSA-N
MW386.39 g/mol
LogP0.74
Rot. Bonds9

About 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide

1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 154982684) has the molecular formula C17H19FN8O2 and a molecular weight of 386.39 g/mol. Its IUPAC name is 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
PubChem CID154982684
Molecular FormulaC17H19FN8O2
Molecular Weight386.39 g/mol
Exact Mass386.16
IUPAC Name1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
SMILESCc1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(C=O)nn3)nn2)cn1
InChIInChI=1S/C17H19FN8O2/c1-12-2-3-13(6-19-12)7-20-17(28)16-10-25(24-22-16)5-4-14(18)8-26-9-15(11-27)21-23-26/h2-3,6,9-11,14H,4-5,7-8H2,1H3,(H,20,28)
InChIKeyOGLYWUJSXWTCGX-UHFFFAOYSA-N
XLogP0.74
TPSA120.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide
CID 154982629
N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[2-fluoro-4-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 160827595
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[(4-methylphenyl)methyl]triazole-4-carboxamide
CID 158710662
1-[2-fluoro-4-[3-fluoro-4-[(2-imino-2-pyrrolidin-1-ylacetyl)amino]-2-oxo-1-pyridinyl]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 144993163
1-[4-[amino-[(E)-2-amino-2-(methylamino)ethenyl]amino]butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 154982358
N-[[6-[difluoro(iodo)methyl]-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 146527547
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
N-[[3-(1,1-difluoroethoxy)phenyl]methyl]-1-[3-fluoro-4-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
CID 162124818
1-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646559
1-[4-(6-cyclopropyl-7H-cyclopenta[c]pyridazin-3-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide
CID 158510346
1-[2-fluoro-4-(3-fluoro-4-methyl-2-oxo-1-pyridinyl)butyl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxamide
CID 162574570

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide (CID 154982684) is 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(C=O)nn3)nn2)cn1.
What is the InChIKey of 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
The InChIKey is OGLYWUJSXWTCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN8O2/c1-12-2-3-13(6-19-12)7-20-17(28)16-10-25(24-22-16)5-4-14(18)8-26-9-15(11-27)21-23-26/h2-3,6,9-11,14H,4-5,7-8H2,1H3,(H,20,28).
What are the key properties of 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide?
1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 386.39 g/mol, XLogP of 0.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-(4-formyltriazol-1-yl)butyl]-N-[(6-methyl-3-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 154982684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).